7OCV
| Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2021-04-28 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.432 Å) | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models. J.Med.Chem., 64, 2021
|
|
6QEG
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 2-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (2-thiophen-2-yl-ethyl)-amide | Descriptor: | (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
|
|
6QED
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | Descriptor: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
|
|
6QEF
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-phenyl-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | Descriptor: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
|
|
6QEI
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5,6-Difluoro-3-(2-isopropoxy-4-piperazin-1-yl-phenyl)-1H-indole-2-carboxylic acid amide | Descriptor: | 1,2-ETHANEDIOL, 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
|
|
6QEJ
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR Thiophene-2-sulfonic acid (4-fluoro-benzyl)-(4H-[1,2,4]triazol-3-ylmethyl)-amide | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (II) ION, Methionine aminopeptidase 2, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2019-06-05 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
|
|
6QEH
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5-Chloro-quinolin-8-ol | Descriptor: | 5-chloranylquinolin-8-ol, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
|
|
4K8A
| Fragment-based discovery of Focal Adhesion Kinase Inhibitors | Descriptor: | 3-bromo-5-(2H-tetrazol-5-yl)pyridine, Focal adhesion kinase 1 | Authors: | Graedler, U, Bomke, J, Musil, D, Dresing, V, Lehmann, M, Hoelzemann, G, Esdar, C, Krier, M, Heinrich, T. | Deposit date: | 2013-04-18 | Release date: | 2013-09-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4KAO
| FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea, Focal adhesion kinase 1, SULFATE ION | Authors: | Musil, D, Graedler, U, Heinrich, T, Lehmann, M, Dresing, V. | Deposit date: | 2013-04-22 | Release date: | 2013-09-11 | Last modified: | 2013-10-09 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4K9Y
| FOCAL ADHESION KINASE Catalytic domain in complex with 1-[4-(6-Amino-purin-9-yl)-phenyl]-3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-urea | Descriptor: | 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Focal adhesion kinase 1 | Authors: | Musil, D, Graedler, U, Lehmann, M, Heinrich, T, Dresing, V. | Deposit date: | 2013-04-21 | Release date: | 2013-09-11 | Last modified: | 2013-10-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4KAB
| FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole | Descriptor: | 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole, Focal adhesion kinase 1 | Authors: | Musil, D, Graedler, U, Heinrich, T, Lehmann, M, Dresing, V. | Deposit date: | 2013-04-22 | Release date: | 2013-09-11 | Last modified: | 2013-10-09 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|
6HHR
| Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione | Descriptor: | 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehman, M, Eggenweiler, H.-M. | Deposit date: | 2018-08-29 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics. J.Chem.Inf.Model., 59, 2019
|
|
6ZJZ
| Discovery of M5049: a novel selective TLR7/8 inhibitor for treatment of autoimmunity | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile, FORMIC ACID, ... | Authors: | Musil, D, Lehman, M, Strauss, J. | Deposit date: | 2020-06-29 | Release date: | 2020-12-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.489 Å) | Cite: | Discovery of M5049: A Novel Selective Toll-Like Receptor 7/8 Inhibitor for Treatment of Autoimmunity. J.Pharmacol.Exp.Ther., 376, 2021
|
|
6EY9
| |
6EY8
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2017-11-11 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
|
|
6EYA
| |
6EYB
| |
6F1N
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-11-22 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
|
|
6FCJ
| |
8CK3
| STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Lehmannn, M, Diehl, L. | Deposit date: | 2023-02-14 | Release date: | 2023-07-19 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem., 66, 2023
|
|
6ELP
| |
6EL5
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-09-27 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
|
|
6EI5
| |
6ELO
| |
6ELN
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-09-29 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
|
|